All results from a given calculation for CH3CH (methylmethylene)
using model chemistry: G4
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
no |
CS |
3A" |
Energy calculated at G4
| hartrees |
Energy at 0K | -78.402939 |
Energy at 298.15K | -78.398959 |
HF Energy | -78.472835 |
Nuclear repulsion energy | 31.896680 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
Geometric Data calculated at B3LYP/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability